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83L_2_790

Structure Data

Name

83L_2_790

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

8.464

UC volume (Å³)

945.200

avg. TD₁₀

Lattice Parameters

12.958

5.629

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_83L_2_790_1D_bgbmin.cif
# energy = 0.164772
#FD = 8.46 T-atoms/1000 Angstroms^3

_cell_length_a           12.9579
_cell_length_b           12.9579
_cell_length_c           5.6293
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m'
_symmetry_Int_Tables_number 83

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00004 0.17358 0.00000
O O_11_1 0.10116 0.10112 0.00000
O O_12_1 0.23806 0.00000 0.25000
Si Si2 0.17358 0.00000 0.50000
O O_22_1 0.10115 -0.10115 0.50000

_iza_sc_Energy_eV_TO2 = 0.164772

_iza_sc_FrameworkDensity = 8.463866

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000037 0.173584 0.000000
EDGE 1 -0.173584 0.000037 0.000000
EDGE 1 -0.000005 0.173582 0.500000
EDGE 1 0.173584 -0.000037 0.000000
EDGE 1 -0.000005 0.173582 -0.500000
ATOM 2 4 0.173582 0.000005 0.500000
EDGE 2 -0.000005 0.173582 0.500000
EDGE 2 0.173584 -0.000037 0.000000
EDGE 2 0.000005 -0.173582 0.500000
EDGE 2 0.173584 -0.000037 1.000000

#MMJT_TO_anneal_parms 13 12.957900068 5.629268629 0.000036648 0.173583744 0.173582264 0.000004572 0.101163662 0.101121016 0.238058444 0.000004064 0.249999973 0.101148667 -0.101151822 0.164772041
# Graph Descriptor
# 83
# 2
# 13 14 
# 3
# 0 5 0
# 0 5 1
# 1 5 1

Viewer

83L_2_790

CIF file

CGD file